methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate

C16H18N2O3S — CID 75466311

IUPACmethyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(OC)cc2)c1/N=C/N(C)C
InChIInChI=1S/C16H18N2O3S/c1-18(2)10-17-14-13(9-22-15(14)16(19)21-4)11-5-7-12(20-3)8-6-11/h5-10H,1-4H3/b17-10+
InChIKeyRQJPBKDUFDWIAU-LICLKQGHSA-N
MW318.40 g/mol
LogP3.43
Rot. Bonds5

About methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate

methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate (PubChem CID 75466311) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
PubChem CID75466311
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Namemethyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate
SMILESCOC(=O)c1scc(-c2ccc(OC)cc2)c1/N=C/N(C)C
InChIInChI=1S/C16H18N2O3S/c1-18(2)10-17-14-13(9-22-15(14)16(19)21-4)11-5-7-12(20-3)8-6-11/h5-10H,1-4H3/b17-10+
InChIKeyRQJPBKDUFDWIAU-LICLKQGHSA-N
XLogP3.43
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate (CID 75466311) is methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate is COC(=O)c1scc(-c2ccc(OC)cc2)c1/N=C/N(C)C.
What is the InChIKey of methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate?
The InChIKey is RQJPBKDUFDWIAU-LICLKQGHSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-18(2)10-17-14-13(9-22-15(14)16(19)21-4)11-5-7-12(20-3)8-6-11/h5-10H,1-4H3/b17-10+.
What are the key properties of methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate?
methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate has a molecular weight of 318.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylaminomethylideneamino)-4-(4-methoxyphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 75466311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).